CYT997 (Lexibulin) - ≥95% , Tubulin inhibitor, CAS No.917111-44-5, Tubulin inhibitor

CAS: 917111-44-5 Cat. No.: C129752 分子式: C₂₄H₃₀N₆O₂ 分子量: 434.53

GRADE & PURITY ≥95%

Synonyms

NCGC00346574-01 | Lexibulin [USAN:INN] | 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridyl)butyl]amino]pyrimidin-2-yl]phenyl]urea | MTJHLONVHHPNSI-IBGZPJMESA-N | SCHEMBL1122311 | CHEBI:95005 | CYT997 (Lexibulin) | VAMACTIVE 47 | lexibulin (CYT997) |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

NCGC00346574-01 | Lexibulin [USAN:INN] | 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridyl)butyl]amino]pyrimidin-2-yl]phenyl]urea | MTJHLONVHHPNSI-IBGZPJMESA-N | SCHEMBL1122311 | CHEBI:95005 | CYT997 (Lexibulin) | VAMACTIVE 47 | lexibulin (CYT997) |

仕様と純度

≥95%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Tubulin inhibitor

純度

≥95%

製品の性質

ALogP

3.6

名前と識別子

パブケム・シド

504766325

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504766325

カノニカル・スマイル

CCCC(C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC

IUPAC Name

1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea

InChIKey

MTJHLONVHHPNSI-IBGZPJMESA-N

INCHI

1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1

異性体SMILES

CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC

分子量

434.53

Reaxy-Rn

30554693

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30554693&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Methoxyanilines Anisoles Methoxybenzenes Phenoxy compounds Aminopyrimidines and derivatives Alkyl aryl ethers Secondary alkylarylamines Imidolactams Pyridines and derivatives Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Secondary aliphatic/aromatic amine - Imidolactam - Pyrimidine - Pyridine - Heteroaromatic compound - Urea - Carbonic acid derivative - Organoheterocyclic compound - Secondary amine - Azacycle - Ether - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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PC-3 (62116 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HUVEC (11049 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TUBB2B Tubulin (2175 Activities)

Discover Target: TUBB2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (341 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 87 mg/mL Water <1 mg/mL Ethanol 20 mg/mL
• 分子量: 434.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 434.243 Da
• Monoisotopic Mass: 434.243 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 565.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 917111-44-5, the molecular formula is C24H30N6O2, and the molecular weight is 434.53 g/mol. InChIKey MTJHLONVHHPNSI-IBGZPJMESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.